7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C31H24ClF2N5O4S — CID 155571132

About 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155571132) has the molecular formula C31H24ClF2N5O4S and a molecular weight of 636.08 g/mol. Its IUPAC name is 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 155571132
• Molecular Formula: C31H24ClF2N5O4S
• Molecular Weight: 636.08 g/mol
• Exact Mass: 635.12
• IUPAC Name: 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(C3CCC(F)(F)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C31H24ClF2N5O4S/c1-16-38-23-14-37-26(17-4-7-31(33,34)8-5-17)21(13-35)25(23)29(40)39(16)10-11-43-24-3-2-18(32)12-20(24)19-6-9-36-27-22(30(41)42)15-44-28(19)27/h2-3,6,9,12,14-15,17H,4-5,7-8,10-11H2,1H3,(H,41,42)
• InChIKey: IAGRPKKBOGNQCX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.08
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155571132) is 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(C3CCC(F)(F)CC3)c(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is IAGRPKKBOGNQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF2N5O4S/c1-16-38-23-14-37-26(17-4-7-31(33,34)8-5-17)21(13-35)25(23)29(40)39(16)10-11-43-24-3-2-18(32)12-20(24)19-6-9-36-27-22(30(41)42)15-44-28(19)27/h2-3,6,9,12,14-15,17H,4-5,7-8,10-11H2,1H3,(H,41,42).

What are the key properties of 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 636.08 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[2-[5-cyano-6-(4,4-difluorocyclohexyl)-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).